REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zit_11_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVLVVDDE ESITSSLSAI LEEEGYHPDT AKTLREAEKK IKELFFPVIV DATA SEQUENCE LDVWMPDGDG VNFIDFIKEN SPDSVVIVIT GHGSVDTAVK AIKKGAYEFL DATA SEQUENCE EKPFSVERFL LTIKHAFEEY S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.415 4.480 -0.109 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 K N 5.200 125.539 120.400 -0.101 0.000 2.589 2 K HA 0.262 4.558 4.320 -0.040 0.000 0.253 2 K C -2.148 174.585 176.600 0.221 0.000 0.974 2 K CA 0.143 56.347 56.287 -0.138 0.000 0.835 2 K CB 2.465 34.579 32.500 -0.644 0.000 1.272 2 K HN 0.023 8.218 8.250 -0.091 0.000 0.444 3 R N 1.368 122.206 120.500 0.562 0.000 2.604 3 R HA 0.156 5.023 4.340 0.599 -0.168 0.281 3 R C -2.239 174.499 176.300 0.730 0.000 1.020 3 R CA -1.033 55.435 56.100 0.614 0.000 0.899 3 R CB 2.763 33.327 30.300 0.440 0.000 1.205 3 R HN 0.300 9.057 8.270 0.812 0.000 0.450 4 V N 0.610 120.856 119.914 0.554 0.000 3.001 4 V HA 0.312 4.702 4.120 0.283 -0.101 0.314 4 V C -1.854 174.332 176.094 0.153 0.000 1.099 4 V CA -1.612 60.886 62.300 0.329 0.000 0.989 4 V CB 4.009 35.960 31.823 0.212 0.000 1.040 4 V HN -0.011 8.374 8.190 0.500 0.105 0.434 5 L N 4.300 125.463 121.223 -0.100 0.000 2.341 5 L HA 0.411 4.468 4.340 -0.473 0.000 0.278 5 L C -2.302 174.440 176.870 -0.212 0.000 1.005 5 L CA -1.437 53.147 54.840 -0.428 0.000 0.818 5 L CB 3.090 44.604 42.059 -0.908 0.000 1.259 5 L HN 0.895 8.978 8.230 -0.056 0.113 0.418 6 V N 7.501 127.296 119.914 -0.198 0.000 2.325 6 V HA 0.388 4.582 4.120 -0.121 -0.146 0.280 6 V C -0.966 175.041 176.094 -0.146 0.000 1.016 6 V CA -1.309 60.902 62.300 -0.147 0.000 0.818 6 V CB 0.542 32.276 31.823 -0.149 0.000 1.019 6 V HN -0.128 7.922 8.190 -0.232 0.000 0.434 7 V N 9.601 129.444 119.914 -0.119 0.000 2.385 7 V HA 0.044 4.095 4.120 -0.114 0.000 0.269 7 V C -2.203 173.834 176.094 -0.095 0.000 1.043 7 V CA -0.704 61.534 62.300 -0.104 0.000 0.906 7 V CB -0.565 31.209 31.823 -0.082 0.000 0.995 7 V HN 0.649 8.779 8.190 -0.099 0.000 0.467 8 D N 3.965 124.312 120.400 -0.088 0.000 2.623 8 D HA 0.209 5.027 4.640 -0.031 -0.197 0.241 8 D C -1.875 174.411 176.300 -0.023 0.000 1.241 8 D CA -0.723 53.243 54.000 -0.056 0.000 0.788 8 D CB 4.172 44.911 40.800 -0.101 0.000 1.413 8 D HN -0.691 7.625 8.370 -0.091 0.000 0.429 9 D N 2.258 122.693 120.400 0.058 0.000 3.085 9 D HA 0.182 5.031 4.640 0.028 -0.193 0.243 9 D C -1.103 175.275 176.300 0.130 0.000 1.232 9 D CA -0.497 53.557 54.000 0.091 0.000 0.913 9 D CB -0.136 40.736 40.800 0.121 0.000 1.108 9 D HN 0.054 8.494 8.370 0.117 0.000 0.468 10 E N -0.690 119.517 120.200 0.011 0.000 2.248 10 E HA 0.177 4.536 4.350 0.015 0.000 0.267 10 E C -0.987 175.582 176.600 -0.052 0.000 0.877 10 E CA -1.014 55.360 56.400 -0.044 0.000 0.759 10 E CB 3.045 32.633 29.700 -0.187 0.000 1.182 10 E HN -0.675 7.576 8.360 -0.025 0.094 0.418 11 E N 4.198 124.375 120.200 -0.038 0.000 2.319 11 E HA 0.117 4.446 4.350 -0.035 0.000 0.268 11 E C 0.202 176.770 176.600 -0.052 0.000 1.050 11 E CA -0.007 56.371 56.400 -0.036 0.000 0.878 11 E CB 0.808 30.497 29.700 -0.018 0.000 1.066 11 E HN 0.265 8.610 8.360 -0.025 0.000 0.406 12 S N 0.763 116.436 115.700 -0.045 0.000 3.797 12 S HA -0.312 4.135 4.470 -0.039 0.000 0.374 12 S C -0.508 174.052 174.600 -0.066 0.000 0.970 12 S CA 0.244 58.416 58.200 -0.048 0.000 1.177 12 S CB -0.970 62.203 63.200 -0.044 0.000 0.891 12 S HN 0.444 8.732 8.310 -0.036 0.000 0.491 13 I N -5.591 114.937 120.570 -0.070 0.000 9.107 13 I HA -0.337 3.781 4.170 -0.086 0.000 0.126 13 I C -0.033 176.010 176.117 -0.124 0.000 1.831 13 I CA 0.507 61.754 61.300 -0.088 0.000 2.089 13 I CB -0.198 37.757 38.000 -0.074 0.000 3.893 13 I HN -0.087 8.088 8.210 -0.060 0.000 0.185 14 T N -1.922 112.542 114.554 -0.151 0.000 2.728 14 T HA 0.077 4.290 4.350 -0.229 0.000 0.296 14 T C 0.882 175.462 174.700 -0.200 0.000 0.940 14 T CA -0.877 61.098 62.100 -0.208 0.000 1.013 14 T CB 0.788 69.508 68.868 -0.247 0.000 0.912 14 T HN -0.111 8.046 8.240 -0.139 0.000 0.484 15 S N 8.614 124.186 115.700 -0.213 0.000 2.558 15 S HA -0.246 4.140 4.470 -0.140 0.000 0.291 15 S C 0.044 174.533 174.600 -0.185 0.000 1.306 15 S CA 1.775 59.866 58.200 -0.182 0.000 1.056 15 S CB 0.045 63.128 63.200 -0.195 0.000 0.836 15 S HN 0.544 8.711 8.310 -0.239 0.000 0.504 16 S N -0.807 114.814 115.700 -0.131 0.000 2.000 16 S HA -0.328 4.097 4.470 -0.076 0.000 0.243 16 S C 0.584 175.126 174.600 -0.097 0.000 1.092 16 S CA 1.854 59.988 58.200 -0.110 0.000 1.426 16 S CB -1.108 62.009 63.200 -0.138 0.000 1.779 16 S HN 0.475 8.721 8.310 -0.107 0.000 0.565 17 L N 1.057 122.205 121.223 -0.125 0.000 2.145 17 L HA -0.038 4.252 4.340 -0.084 0.000 0.201 17 L C 0.899 177.741 176.870 -0.046 0.000 1.075 17 L CA 2.817 57.594 54.840 -0.104 0.000 0.773 17 L CB -0.171 41.789 42.059 -0.165 0.000 0.936 17 L HN -0.142 7.890 8.230 -0.150 0.108 0.451 18 S N 0.162 115.829 115.700 -0.054 0.000 2.365 18 S HA -0.426 4.032 4.470 -0.020 0.000 0.225 18 S C 1.725 176.321 174.600 -0.006 0.000 1.039 18 S CA 4.018 62.201 58.200 -0.029 0.000 1.033 18 S CB -0.408 62.768 63.200 -0.040 0.000 0.887 18 S HN -0.658 7.604 8.310 -0.080 0.000 0.447 19 A N 0.338 123.151 122.820 -0.011 0.000 1.877 19 A HA -0.228 4.096 4.320 0.006 0.000 0.216 19 A C 2.143 179.743 177.584 0.027 0.000 1.186 19 A CA 2.628 54.668 52.037 0.004 0.000 0.620 19 A CB -0.592 18.405 19.000 -0.004 0.000 0.822 19 A HN 0.106 8.239 8.150 -0.028 0.000 0.443 20 I N -1.027 119.562 120.570 0.031 0.000 2.045 20 I HA -0.606 3.604 4.170 0.066 0.000 0.233 20 I C 1.830 178.011 176.117 0.105 0.000 1.048 20 I CA 4.247 65.587 61.300 0.065 0.000 1.313 20 I CB -0.110 37.932 38.000 0.069 0.000 1.043 20 I HN -0.948 7.268 8.210 0.010 0.000 0.393 21 L N -2.452 118.837 121.223 0.110 0.000 2.137 21 L HA -0.516 3.991 4.340 0.280 0.000 0.213 21 L C 2.340 179.313 176.870 0.172 0.000 1.085 21 L CA 3.685 58.635 54.840 0.182 0.000 0.760 21 L CB -0.884 41.254 42.059 0.132 0.000 0.893 21 L HN -0.051 8.223 8.230 0.073 0.000 0.434 22 E N -2.963 117.295 120.200 0.096 0.000 2.208 22 E HA -0.299 4.092 4.350 0.069 0.000 0.193 22 E C 1.713 178.350 176.600 0.063 0.000 0.988 22 E CA 2.518 58.958 56.400 0.066 0.000 0.828 22 E CB -0.133 29.588 29.700 0.035 0.000 0.763 22 E HN -0.431 7.859 8.360 0.072 0.113 0.478 23 E N -1.378 118.864 120.200 0.071 0.000 2.122 23 E HA -0.161 4.213 4.350 0.040 0.000 0.190 23 E C 1.788 178.428 176.600 0.066 0.000 0.977 23 E CA 2.131 58.566 56.400 0.058 0.000 0.820 23 E CB 0.161 29.894 29.700 0.054 0.000 0.770 23 E HN -0.104 8.148 8.360 0.080 0.157 0.462 24 E N -2.512 117.761 120.200 0.122 0.000 2.112 24 E HA -0.087 4.311 4.350 0.079 0.000 0.190 24 E C 0.842 177.433 176.600 -0.014 0.000 0.979 24 E CA 0.416 56.893 56.400 0.129 0.000 0.814 24 E CB 0.682 30.614 29.700 0.387 0.000 0.762 24 E HN -0.085 8.369 8.360 0.157 0.000 0.460 25 G N -2.188 106.630 108.800 0.030 0.000 2.288 25 G HA2 -0.365 3.601 3.960 0.011 0.000 0.205 25 G HA3 -0.365 3.522 3.960 -0.120 0.000 0.205 25 G C -0.972 173.844 174.900 -0.139 0.000 1.071 25 G CA 0.025 45.090 45.100 -0.058 0.000 0.788 25 G HN -0.266 7.999 8.290 0.129 0.103 0.491 26 Y N -1.027 119.300 120.300 0.046 0.000 2.593 26 Y HA 0.079 4.741 4.550 0.031 -0.093 0.330 26 Y C -0.831 175.181 175.900 0.186 0.000 1.223 26 Y CA -1.132 57.016 58.100 0.079 0.000 1.350 26 Y CB 3.459 41.971 38.460 0.086 0.000 1.499 26 Y HN -0.388 8.063 8.280 0.286 0.000 0.554 27 H N 0.159 119.411 119.070 0.303 0.000 2.541 27 H HA 0.356 5.015 4.556 0.172 0.000 0.246 27 H C -2.186 173.306 175.328 0.273 0.000 1.341 27 H CA -2.955 53.228 56.048 0.225 0.000 1.469 27 H CB 1.322 31.191 29.762 0.179 0.000 1.472 27 H HN -0.094 8.536 8.280 0.584 0.000 0.503 28 P HA 0.618 5.425 4.420 0.193 -0.271 0.284 28 P C -0.718 176.644 177.300 0.104 0.000 1.253 28 P CA -0.889 62.296 63.100 0.142 0.000 0.800 28 P CB 1.400 33.142 31.700 0.070 0.000 0.961 29 D N 1.944 122.406 120.400 0.102 0.000 2.656 29 D HA 0.290 4.974 4.640 0.074 0.000 0.303 29 D C -1.111 175.148 176.300 -0.068 0.000 1.199 29 D CA -0.967 53.083 54.000 0.083 0.000 0.797 29 D CB 0.712 41.724 40.800 0.354 0.000 1.170 29 D HN -0.152 8.250 8.370 0.053 0.000 0.509 30 T N -2.976 111.537 114.554 -0.067 0.000 2.908 30 T HA -0.139 4.295 4.350 -0.135 -0.165 0.301 30 T C -0.321 174.328 174.700 -0.085 0.000 1.019 30 T CA 0.685 62.724 62.100 -0.100 0.000 1.152 30 T CB 0.741 69.552 68.868 -0.095 0.000 0.966 30 T HN -0.399 7.816 8.240 -0.042 0.000 0.540 31 A N 7.474 130.232 122.820 -0.103 0.000 2.806 31 A HA 0.221 4.509 4.320 -0.053 0.000 0.254 31 A C -0.922 176.619 177.584 -0.072 0.000 1.437 31 A CA -1.081 50.909 52.037 -0.078 0.000 0.903 31 A CB 1.875 20.822 19.000 -0.089 0.000 1.609 31 A HN 0.892 8.839 8.150 -0.127 0.128 0.505 32 K N -5.681 114.679 120.400 -0.066 0.000 2.462 32 K HA 0.451 4.930 4.320 -0.050 -0.190 0.201 32 K C -1.135 175.423 176.600 -0.070 0.000 1.268 32 K CA 0.244 56.497 56.287 -0.056 0.000 0.933 32 K CB 2.048 34.523 32.500 -0.041 0.000 1.162 32 K HN 0.126 8.335 8.250 -0.068 0.000 0.527 33 T N -6.432 108.061 114.554 -0.103 0.000 2.693 33 T HA 0.189 4.455 4.350 -0.140 0.000 0.304 33 T C -0.431 174.126 174.700 -0.238 0.000 1.471 33 T CA -1.640 60.371 62.100 -0.149 0.000 0.993 33 T CB 1.467 70.257 68.868 -0.130 0.000 1.554 33 T HN -0.753 7.426 8.240 -0.101 0.000 0.496 34 L N 0.158 121.155 121.223 -0.376 0.000 2.046 34 L HA -0.286 3.582 4.340 -0.788 0.000 0.208 34 L C 2.043 178.622 176.870 -0.485 0.000 1.077 34 L CA 3.809 58.234 54.840 -0.692 0.000 0.747 34 L CB -0.467 40.984 42.059 -1.012 0.000 0.896 34 L HN 0.304 8.334 8.230 -0.332 0.000 0.432 35 R N -0.961 119.352 120.500 -0.313 0.000 2.080 35 R HA -0.246 4.187 4.340 -0.230 -0.231 0.236 35 R C 2.808 179.027 176.300 -0.135 0.000 1.137 35 R CA 3.400 59.377 56.100 -0.205 0.000 0.943 35 R CB -0.527 29.691 30.300 -0.137 0.000 0.846 35 R HN 0.172 8.264 8.270 -0.283 0.008 0.431 36 E N -1.490 118.643 120.200 -0.111 0.000 2.153 36 E HA -0.249 4.083 4.350 -0.030 0.000 0.194 36 E C 2.099 178.680 176.600 -0.031 0.000 0.988 36 E CA 2.665 59.031 56.400 -0.055 0.000 0.811 36 E CB -0.200 29.469 29.700 -0.053 0.000 0.746 36 E HN -0.638 7.644 8.360 -0.129 0.000 0.466 37 A N 0.879 123.656 122.820 -0.071 0.000 1.845 37 A HA -0.378 3.946 4.320 0.006 0.000 0.215 37 A C 1.747 179.399 177.584 0.113 0.000 1.195 37 A CA 3.379 55.418 52.037 0.003 0.000 0.616 37 A CB -0.726 18.274 19.000 -0.001 0.000 0.832 37 A HN 0.266 8.218 8.150 -0.141 0.113 0.443 38 E N -1.444 118.764 120.200 0.013 0.000 2.114 38 E HA -0.524 4.062 4.350 0.393 0.000 0.199 38 E C 2.520 179.278 176.600 0.263 0.000 1.008 38 E CA 3.271 59.715 56.400 0.073 0.000 0.810 38 E CB -0.419 29.020 29.700 -0.436 0.000 0.739 38 E HN 0.075 8.350 8.360 -0.143 0.000 0.456 39 K N -2.008 118.470 120.400 0.129 0.000 2.057 39 K HA -0.278 4.130 4.320 0.146 0.000 0.207 39 K C 1.748 178.453 176.600 0.174 0.000 1.049 39 K CA 2.637 59.005 56.287 0.134 0.000 0.931 39 K CB -0.116 32.429 32.500 0.075 0.000 0.714 39 K HN -0.507 7.763 8.250 0.050 0.010 0.440 40 K N -2.511 118.004 120.400 0.192 0.000 2.062 40 K HA -0.204 4.255 4.320 0.232 0.000 0.205 40 K C 2.210 179.023 176.600 0.356 0.000 1.051 40 K CA 2.932 59.381 56.287 0.270 0.000 0.941 40 K CB 0.195 32.865 32.500 0.283 0.000 0.719 40 K HN -0.534 7.714 8.250 0.155 0.094 0.440 41 I N -1.498 119.298 120.570 0.377 0.000 2.830 41 I HA -0.225 4.389 4.170 0.434 -0.183 0.263 41 I C 1.350 177.624 176.117 0.261 0.000 1.230 41 I CA 2.655 64.183 61.300 0.380 0.000 1.480 41 I CB -0.268 37.995 38.000 0.439 0.000 1.095 41 I HN 0.523 8.816 8.210 0.341 0.122 0.455 42 K N -2.034 118.533 120.400 0.279 0.000 2.281 42 K HA -0.235 4.186 4.320 0.169 0.000 0.203 42 K C 0.671 177.347 176.600 0.127 0.000 1.046 42 K CA 2.285 58.690 56.287 0.197 0.000 0.938 42 K CB 0.049 32.670 32.500 0.203 0.000 0.737 42 K HN -0.036 8.169 8.250 0.315 0.234 0.458 43 E N -4.176 116.104 120.200 0.132 0.000 2.905 43 E HA 0.092 4.492 4.350 0.083 0.000 0.197 43 E C 0.079 176.728 176.600 0.081 0.000 1.016 43 E CA -0.158 56.297 56.400 0.093 0.000 1.307 43 E CB 1.474 31.219 29.700 0.075 0.000 1.255 43 E HN -0.708 7.706 8.360 0.166 0.046 0.527 44 L N 1.710 122.963 121.223 0.051 0.000 2.654 44 L HA -0.088 4.182 4.340 -0.117 0.000 0.271 44 L C 0.092 176.917 176.870 -0.075 0.000 1.169 44 L CA 0.658 55.425 54.840 -0.121 0.000 0.947 44 L CB -0.199 41.632 42.059 -0.380 0.000 1.232 44 L HN -0.538 7.749 8.230 0.095 0.000 0.486 45 F N 7.730 127.577 119.950 -0.170 0.000 2.662 45 F HA -0.014 4.504 4.527 -0.016 0.000 0.365 45 F C -0.725 175.031 175.800 -0.074 0.000 1.222 45 F CA -0.986 56.967 58.000 -0.079 0.000 1.315 45 F CB -1.352 37.611 39.000 -0.062 0.000 1.711 45 F HN 0.200 8.551 8.300 0.086 0.000 0.651 46 F N 5.485 125.351 119.950 -0.140 0.000 2.608 46 F HA -0.104 4.434 4.527 0.018 0.000 0.380 46 F C -0.456 175.166 175.800 -0.297 0.000 1.083 46 F CA -0.639 57.292 58.000 -0.115 0.000 1.266 46 F CB -0.470 38.487 39.000 -0.071 0.000 1.076 46 F HN -0.273 7.980 8.300 0.019 0.059 0.574 47 P HA -0.017 4.265 4.420 -0.230 0.000 0.219 47 P C -1.601 175.487 177.300 -0.353 0.000 1.154 47 P CA 1.068 64.061 63.100 -0.179 0.000 0.826 47 P CB 0.629 32.287 31.700 -0.069 0.000 0.795 48 V N -2.546 117.202 119.914 -0.277 0.000 2.588 48 V HA 0.273 4.306 4.120 -0.353 -0.126 0.304 48 V C -1.676 174.332 176.094 -0.144 0.000 1.042 48 V CA -1.021 61.097 62.300 -0.302 0.000 0.877 48 V CB 2.995 34.566 31.823 -0.421 0.000 0.996 48 V HN -0.811 7.331 8.190 -0.080 0.000 0.425 49 I N 6.425 126.912 120.570 -0.139 0.000 2.493 49 I HA 0.332 4.562 4.170 -0.134 -0.141 0.279 49 I C -1.408 174.694 176.117 -0.026 0.000 1.045 49 I CA -1.997 59.246 61.300 -0.095 0.000 1.106 49 I CB 0.453 38.406 38.000 -0.077 0.000 1.216 49 I HN 1.158 9.155 8.210 -0.167 0.113 0.459 50 V N 7.145 127.061 119.914 0.004 0.000 2.394 50 V HA 0.102 4.288 4.120 0.067 -0.025 0.282 50 V C -1.493 174.602 176.094 0.002 0.000 1.031 50 V CA -0.568 61.765 62.300 0.055 0.000 0.881 50 V CB 1.236 33.172 31.823 0.187 0.000 0.982 50 V HN 0.884 9.063 8.190 -0.019 0.000 0.451 51 L N 7.325 128.555 121.223 0.013 0.000 2.416 51 L HA 0.404 4.849 4.340 -0.013 -0.112 0.262 51 L C -0.725 176.105 176.870 -0.066 0.000 1.093 51 L CA -0.437 54.401 54.840 -0.004 0.000 0.801 51 L CB 2.546 44.644 42.059 0.065 0.000 1.191 51 L HN -0.451 7.798 8.230 0.031 0.000 0.459 52 D N 2.750 123.116 120.400 -0.055 0.000 2.337 52 D HA 0.337 5.202 4.640 -0.077 -0.271 0.238 52 D C -0.344 175.973 176.300 0.029 0.000 1.331 52 D CA -0.121 53.849 54.000 -0.050 0.000 0.967 52 D CB 2.222 42.966 40.800 -0.094 0.000 1.382 52 D HN -0.067 8.278 8.370 -0.041 0.000 0.549 53 V N 6.260 126.204 119.914 0.051 0.000 1.909 53 V HA -0.205 3.944 4.120 0.048 0.000 0.253 53 V C -0.321 175.855 176.094 0.136 0.000 1.734 53 V CA 0.674 63.020 62.300 0.076 0.000 1.661 53 V CB -2.131 29.742 31.823 0.083 0.000 1.552 53 V HN -0.111 8.095 8.190 0.027 0.000 0.506 54 W N 7.853 129.118 121.300 -0.059 0.000 2.273 54 W HA -0.319 4.311 4.660 -0.051 0.000 0.320 54 W C -0.496 176.000 176.519 -0.038 0.000 1.173 54 W CA 2.064 59.376 57.345 -0.056 0.000 1.199 54 W CB 0.815 30.229 29.460 -0.076 0.000 1.195 54 W HN 0.164 8.558 8.180 0.254 -0.061 0.454 55 M N -4.859 114.590 119.600 -0.252 0.000 3.181 55 M HA 0.411 4.675 4.480 -0.360 0.000 0.422 55 M C -2.364 173.855 176.300 -0.136 0.000 1.481 55 M CA -2.252 52.832 55.300 -0.361 0.000 0.783 55 M CB -1.006 31.245 32.600 -0.580 0.000 1.437 55 M HN -0.058 8.287 8.290 0.091 0.000 0.505 56 P HA 0.171 4.688 4.420 -0.042 -0.122 0.307 56 P C -1.121 176.140 177.300 -0.066 0.000 1.306 56 P CA -0.191 62.878 63.100 -0.051 0.000 0.742 56 P CB 1.178 32.852 31.700 -0.043 0.000 1.349 57 D N -2.426 117.935 120.400 -0.065 0.000 2.673 57 D HA 0.097 4.701 4.640 -0.060 0.000 0.278 57 D C 0.184 176.444 176.300 -0.067 0.000 1.393 57 D CA 0.384 54.347 54.000 -0.062 0.000 0.805 57 D CB 0.819 41.586 40.800 -0.056 0.000 1.110 57 D HN 0.051 8.380 8.370 -0.069 0.000 0.476 58 G N 0.384 109.136 108.800 -0.080 0.000 2.534 58 G HA2 -0.104 3.802 3.960 -0.090 0.000 0.224 58 G HA3 -0.104 3.773 3.960 -0.139 0.000 0.224 58 G C -0.627 174.230 174.900 -0.071 0.000 1.822 58 G CA 0.164 45.206 45.100 -0.098 0.000 0.805 58 G HN -0.541 7.701 8.290 -0.079 0.000 0.649 59 D N -0.801 119.558 120.400 -0.069 0.000 2.705 59 D HA -0.153 4.488 4.640 0.001 0.000 0.240 59 D C -0.983 175.316 176.300 -0.002 0.000 1.137 59 D CA -0.088 53.901 54.000 -0.018 0.000 0.677 59 D CB 0.052 40.849 40.800 -0.004 0.000 1.049 59 D HN -0.193 8.118 8.370 -0.098 0.000 0.427 60 G N -2.240 106.554 108.800 -0.011 0.000 2.356 60 G HA2 0.063 4.041 3.960 0.030 0.000 0.300 60 G HA3 0.063 4.045 3.960 0.036 0.000 0.300 60 G C 0.851 175.826 174.900 0.125 0.000 1.107 60 G CA -0.713 44.413 45.100 0.044 0.000 0.960 60 G HN -0.207 8.041 8.290 -0.070 0.000 0.418 61 V N 6.583 126.552 119.914 0.092 0.000 2.407 61 V HA -0.406 3.780 4.120 0.110 0.000 0.248 61 V C 1.115 177.279 176.094 0.117 0.000 1.055 61 V CA 2.966 65.324 62.300 0.096 0.000 1.049 61 V CB 0.143 31.996 31.823 0.049 0.000 0.662 61 V HN 0.103 8.329 8.190 0.060 0.000 0.455 62 N N -2.501 116.269 118.700 0.116 0.000 2.550 62 N HA -0.212 4.580 4.740 0.087 0.000 0.186 62 N C 0.951 176.564 175.510 0.172 0.000 1.110 62 N CA 1.689 54.808 53.050 0.116 0.000 0.912 62 N CB -0.363 38.181 38.487 0.096 0.000 0.968 62 N HN -0.042 8.384 8.380 0.101 0.014 0.448 63 F N 2.768 122.748 119.950 0.051 0.000 2.171 63 F HA -0.258 4.315 4.527 0.077 0.000 0.300 63 F C 0.687 176.560 175.800 0.121 0.000 1.090 63 F CA 2.520 60.559 58.000 0.065 0.000 1.293 63 F CB -0.043 38.959 39.000 0.003 0.000 1.013 63 F HN -0.417 7.858 8.300 0.302 0.206 0.486 64 I N -2.587 117.981 120.570 -0.003 0.000 2.300 64 I HA -0.633 3.429 4.170 -0.180 0.000 0.252 64 I C 1.776 177.821 176.117 -0.121 0.000 1.119 64 I CA 3.952 65.197 61.300 -0.092 0.000 1.384 64 I CB -0.587 37.427 38.000 0.024 0.000 1.062 64 I HN -0.665 7.624 8.210 0.151 0.011 0.426 65 D N -0.867 119.503 120.400 -0.049 0.000 2.183 65 D HA -0.210 4.405 4.640 -0.041 0.000 0.203 65 D C 2.103 178.367 176.300 -0.060 0.000 0.969 65 D CA 3.178 57.160 54.000 -0.031 0.000 0.842 65 D CB 0.344 41.156 40.800 0.021 0.000 0.957 65 D HN -0.628 7.602 8.370 0.003 0.142 0.484 66 F N 1.620 121.429 119.950 -0.235 0.000 2.134 66 F HA -0.367 4.096 4.527 -0.108 0.000 0.299 66 F C 1.446 177.065 175.800 -0.302 0.000 1.097 66 F CA 3.420 61.280 58.000 -0.233 0.000 1.264 66 F CB -0.068 38.802 39.000 -0.216 0.000 1.001 66 F HN -0.266 7.926 8.300 0.019 0.120 0.479 67 I N -1.616 118.785 120.570 -0.282 0.000 2.226 67 I HA -0.584 3.455 4.170 -0.218 0.000 0.245 67 I C 1.636 177.587 176.117 -0.276 0.000 1.100 67 I CA 3.824 64.951 61.300 -0.288 0.000 1.374 67 I CB -0.320 37.490 38.000 -0.316 0.000 1.057 67 I HN -0.455 7.506 8.210 -0.416 0.000 0.413 68 K N -2.302 117.969 120.400 -0.215 0.000 2.296 68 K HA -0.187 4.134 4.320 -0.159 -0.097 0.200 68 K C 1.702 178.218 176.600 -0.140 0.000 1.048 68 K CA 1.561 57.758 56.287 -0.150 0.000 0.966 68 K CB -0.191 32.261 32.500 -0.080 0.000 0.754 68 K HN -0.797 7.254 8.250 -0.199 0.080 0.466 69 E N -0.653 119.427 120.200 -0.200 0.000 2.106 69 E HA -0.206 4.076 4.350 -0.114 0.000 0.192 69 E C 1.032 177.507 176.600 -0.208 0.000 0.984 69 E CA 2.374 58.658 56.400 -0.194 0.000 0.806 69 E CB 0.320 29.876 29.700 -0.240 0.000 0.750 69 E HN 0.115 8.085 8.360 -0.239 0.247 0.458 70 N N -4.625 113.892 118.700 -0.306 0.000 2.170 70 N HA 0.149 4.830 4.740 -0.098 0.000 0.222 70 N C -1.388 174.053 175.510 -0.115 0.000 1.218 70 N CA 0.129 53.057 53.050 -0.202 0.000 0.889 70 N CB 2.011 40.306 38.487 -0.321 0.000 1.083 70 N HN -0.583 7.548 8.380 -0.414 0.000 0.520 71 S N -1.301 114.289 115.700 -0.184 0.000 2.787 71 S HA 0.357 4.665 4.470 -0.271 0.000 0.140 71 S C -2.280 172.190 174.600 -0.216 0.000 1.240 71 S CA -1.309 56.692 58.200 -0.332 0.000 1.163 71 S CB 1.394 64.244 63.200 -0.584 0.000 1.652 71 S HN -0.743 7.270 8.310 -0.193 0.181 0.443 72 P HA -0.064 4.340 4.420 -0.026 0.000 0.229 72 P C -1.051 176.295 177.300 0.076 0.000 1.160 72 P CA 1.244 64.356 63.100 0.021 0.000 0.777 72 P CB 0.348 32.099 31.700 0.085 0.000 0.814 73 D N -4.840 115.623 120.400 0.106 0.000 2.587 73 D HA 0.023 4.932 4.640 0.449 0.000 0.233 73 D C -1.055 175.126 176.300 -0.198 0.000 1.213 73 D CA -0.933 53.180 54.000 0.188 0.000 0.827 73 D CB -0.541 40.478 40.800 0.364 0.000 1.006 73 D HN 0.031 8.453 8.370 0.169 0.049 0.490 74 S N -1.791 113.530 115.700 -0.633 0.000 2.798 74 S HA 0.577 4.844 4.470 -0.531 -0.115 0.312 74 S C -1.824 172.175 174.600 -1.001 0.000 1.122 74 S CA -1.672 56.114 58.200 -0.690 0.000 0.949 74 S CB 2.516 65.391 63.200 -0.542 0.000 1.235 74 S HN -0.843 7.020 8.310 -0.586 0.095 0.552 75 V N -0.153 119.398 119.914 -0.606 0.000 2.680 75 V HA 0.241 4.071 4.120 -0.483 0.000 0.309 75 V C -1.435 174.519 176.094 -0.233 0.000 1.052 75 V CA -2.139 59.906 62.300 -0.425 0.000 0.908 75 V CB 3.388 35.013 31.823 -0.330 0.000 1.001 75 V HN 0.543 8.340 8.190 -0.482 0.103 0.431 76 V N 5.901 125.755 119.914 -0.100 0.000 2.325 76 V HA 0.481 4.817 4.120 -0.042 -0.241 0.280 76 V C -0.950 175.191 176.094 0.079 0.000 1.016 76 V CA -1.073 61.216 62.300 -0.018 0.000 0.818 76 V CB 0.557 32.374 31.823 -0.009 0.000 1.019 76 V HN 0.370 8.531 8.190 -0.049 0.000 0.434 77 I N 8.114 128.727 120.570 0.073 0.000 2.325 77 I HA 0.158 4.430 4.170 0.169 0.000 0.285 77 I C -0.973 175.181 176.117 0.061 0.000 1.128 77 I CA -2.952 58.418 61.300 0.117 0.000 1.261 77 I CB -2.015 36.063 38.000 0.130 0.000 1.529 77 I HN -0.321 7.910 8.210 0.035 0.000 0.557 78 V N 7.100 127.050 119.914 0.059 0.000 2.450 78 V HA -0.279 3.910 4.120 -0.017 -0.080 0.281 78 V C -1.276 174.476 176.094 -0.571 0.000 1.019 78 V CA 1.388 63.664 62.300 -0.041 0.000 1.062 78 V CB -0.373 31.598 31.823 0.247 0.000 0.979 78 V HN -0.382 7.890 8.190 0.137 0.000 0.477 79 I N 6.945 127.202 120.570 -0.522 0.000 2.892 79 I HA 0.309 3.708 4.170 -1.285 0.000 0.306 79 I C -0.917 174.928 176.117 -0.455 0.000 1.078 79 I CA -1.209 59.672 61.300 -0.698 0.000 1.032 79 I CB 3.471 41.292 38.000 -0.299 0.000 1.229 79 I HN 0.402 8.330 8.210 -0.264 0.124 0.435 80 T N -1.093 113.272 114.554 -0.315 0.000 3.941 80 T HA 0.273 4.634 4.350 0.019 0.000 0.320 80 T C 0.127 174.888 174.700 0.101 0.000 0.912 80 T CA -1.567 60.531 62.100 -0.003 0.000 0.989 80 T CB 1.172 70.136 68.868 0.160 0.000 1.177 80 T HN 0.725 8.742 8.240 -0.372 0.000 0.507 81 G N 2.029 110.867 108.800 0.063 0.000 2.651 81 G HA2 -0.480 3.558 3.960 0.129 0.000 0.315 81 G HA3 -0.480 3.591 3.960 0.185 0.000 0.315 81 G C -1.381 173.673 174.900 0.256 0.000 1.258 81 G CA 0.331 45.526 45.100 0.158 0.000 1.002 81 G HN 0.048 8.320 8.290 -0.031 0.000 0.551 82 H N 2.833 121.986 119.070 0.138 0.000 2.458 82 H HA -0.008 4.623 4.556 0.125 0.000 0.330 82 H C 0.470 175.865 175.328 0.112 0.000 1.111 82 H CA 0.242 56.365 56.048 0.126 0.000 1.245 82 H CB 0.571 30.406 29.762 0.121 0.000 1.456 82 H HN 0.171 8.663 8.280 0.352 0.000 0.488 83 G N 3.781 112.601 108.800 0.033 0.000 2.592 83 G HA2 -0.250 3.714 3.960 0.008 0.000 0.685 83 G HA3 -0.250 3.753 3.960 0.071 0.000 0.685 83 G C -1.852 173.074 174.900 0.044 0.000 1.278 83 G CA -0.849 44.275 45.100 0.040 0.000 0.822 83 G HN 0.251 8.460 8.290 -0.136 0.000 0.652 84 S N -0.744 114.962 115.700 0.010 0.000 3.454 84 S HA -0.323 4.132 4.470 -0.025 0.000 0.508 84 S C 0.183 174.757 174.600 -0.042 0.000 0.738 84 S CA 0.512 58.708 58.200 -0.007 0.000 1.383 84 S CB 0.203 63.419 63.200 0.026 0.000 0.945 84 S HN 0.039 8.348 8.310 -0.002 0.000 0.768 85 V N 3.487 123.359 119.914 -0.071 0.000 2.649 85 V HA -0.273 3.791 4.120 -0.094 0.000 0.248 85 V C 0.567 176.566 176.094 -0.158 0.000 1.054 85 V CA 2.207 64.446 62.300 -0.102 0.000 1.073 85 V CB -0.006 31.770 31.823 -0.078 0.000 0.699 85 V HN 0.015 8.169 8.190 -0.060 0.000 0.463 86 D N -1.264 119.057 120.400 -0.131 0.000 2.277 86 D HA -0.106 4.454 4.640 -0.135 0.000 0.208 86 D C 2.081 178.264 176.300 -0.195 0.000 0.962 86 D CA 2.871 56.789 54.000 -0.137 0.000 0.865 86 D CB -0.426 40.322 40.800 -0.087 0.000 0.939 86 D HN 0.159 8.470 8.370 -0.098 0.000 0.510 87 T N 0.669 115.087 114.554 -0.226 0.000 2.821 87 T HA -0.271 3.974 4.350 -0.176 0.000 0.267 87 T C 1.030 175.353 174.700 -0.628 0.000 1.046 87 T CA 2.869 64.806 62.100 -0.270 0.000 1.139 87 T CB -0.226 68.561 68.868 -0.134 0.000 0.871 87 T HN -0.102 7.998 8.240 -0.182 0.031 0.454 88 A N 0.837 123.023 122.820 -1.057 0.000 1.851 88 A HA -0.351 1.333 4.320 -4.393 0.000 0.216 88 A C 1.686 178.822 177.584 -0.747 0.000 1.195 88 A CA 3.257 54.169 52.037 -1.875 0.000 0.622 88 A CB -0.865 17.488 19.000 -1.077 0.000 0.831 88 A HN -0.518 7.193 8.150 -0.708 0.014 0.444 89 V N -3.654 116.023 119.914 -0.395 0.000 2.490 89 V HA -0.425 3.605 4.120 -0.150 0.000 0.250 89 V C 1.671 177.675 176.094 -0.150 0.000 1.061 89 V CA 2.939 65.121 62.300 -0.197 0.000 1.064 89 V CB -1.012 30.730 31.823 -0.134 0.000 0.670 89 V HN -0.744 7.219 8.190 -0.378 0.000 0.461 90 K N -1.270 119.025 120.400 -0.175 0.000 2.439 90 K HA -0.254 4.026 4.320 -0.066 0.000 0.197 90 K C -0.086 176.479 176.600 -0.059 0.000 1.041 90 K CA 2.244 58.472 56.287 -0.098 0.000 0.970 90 K CB -0.125 32.321 32.500 -0.089 0.000 0.773 90 K HN -0.197 7.813 8.250 -0.238 0.098 0.479 91 A N -4.103 118.666 122.820 -0.085 0.000 2.108 91 A HA 0.195 4.558 4.320 0.072 0.000 0.206 91 A C 1.158 178.796 177.584 0.091 0.000 1.212 91 A CA 1.296 53.363 52.037 0.050 0.000 0.843 91 A CB 1.380 20.489 19.000 0.182 0.000 0.902 91 A HN -0.519 7.310 8.150 -0.206 0.198 0.477 92 I N -4.527 116.072 120.570 0.049 0.000 2.585 92 I HA -0.189 4.053 4.170 0.119 0.000 0.254 92 I C 1.620 177.760 176.117 0.037 0.000 1.129 92 I CA 2.531 63.875 61.300 0.073 0.000 1.455 92 I CB 0.076 38.113 38.000 0.062 0.000 1.111 92 I HN -0.170 8.018 8.210 -0.036 0.000 0.433 93 K N 0.067 120.471 120.400 0.006 0.000 2.147 93 K HA -0.341 3.982 4.320 0.005 0.000 0.205 93 K C 1.995 178.606 176.600 0.019 0.000 1.049 93 K CA 3.102 59.392 56.287 0.004 0.000 0.936 93 K CB -0.293 32.199 32.500 -0.013 0.000 0.722 93 K HN -0.356 7.885 8.250 -0.016 0.000 0.446 94 K N -4.102 116.314 120.400 0.027 0.000 1.965 94 K HA -0.183 4.152 4.320 0.025 0.000 0.214 94 K C 1.226 177.849 176.600 0.039 0.000 1.046 94 K CA 1.939 58.245 56.287 0.032 0.000 0.944 94 K CB 0.400 32.924 32.500 0.040 0.000 0.726 94 K HN 0.098 8.340 8.250 0.026 0.023 0.441 95 G N -4.470 104.361 108.800 0.051 0.000 5.310 95 G HA2 0.147 4.151 3.960 0.073 0.000 0.203 95 G HA3 0.147 4.135 3.960 0.047 0.000 0.203 95 G C -2.202 172.750 174.900 0.086 0.000 0.800 95 G CA -0.161 44.977 45.100 0.063 0.000 0.754 95 G HN -0.431 7.894 8.290 0.058 0.000 0.308 96 A N 0.991 123.873 122.820 0.103 0.000 2.450 96 A HA 0.055 4.479 4.320 0.117 -0.033 0.281 96 A C -1.591 176.115 177.584 0.205 0.000 1.372 96 A CA -0.626 51.496 52.037 0.141 0.000 0.886 96 A CB 1.405 20.503 19.000 0.163 0.000 1.462 96 A HN -0.769 7.436 8.150 0.092 0.000 0.514 97 Y N -0.722 119.628 120.300 0.084 0.000 2.462 97 Y HA 0.048 4.651 4.550 0.089 0.000 0.253 97 Y C -0.567 175.382 175.900 0.083 0.000 1.095 97 Y CA 0.403 58.552 58.100 0.082 0.000 1.283 97 Y CB 2.225 40.725 38.460 0.067 0.000 1.138 97 Y HN -0.131 8.315 8.280 0.277 0.000 0.522 98 E N -4.926 115.291 120.200 0.030 0.000 2.993 98 E HA -0.089 4.274 4.350 0.021 0.000 0.327 98 E C -2.177 174.560 176.600 0.227 0.000 1.631 98 E CA -0.276 56.129 56.400 0.009 0.000 1.515 98 E CB 0.065 29.639 29.700 -0.210 0.000 1.454 98 E HN -0.767 7.694 8.360 0.168 0.000 0.459 99 F N 0.954 120.899 119.950 -0.008 0.000 2.443 99 F HA 0.283 5.064 4.527 0.057 -0.220 0.369 99 F C -0.871 174.957 175.800 0.047 0.000 1.090 99 F CA -2.008 56.011 58.000 0.031 0.000 1.129 99 F CB 0.965 39.975 39.000 0.017 0.000 1.367 99 F HN 0.145 8.572 8.300 0.210 0.000 0.465 100 L N 5.467 126.694 121.223 0.006 0.000 2.745 100 L HA -0.167 4.220 4.340 0.079 0.000 0.273 100 L C -0.949 175.945 176.870 0.040 0.000 1.156 100 L CA 0.162 55.030 54.840 0.046 0.000 0.982 100 L CB 0.279 42.393 42.059 0.091 0.000 1.295 100 L HN 0.257 8.466 8.230 -0.035 0.000 0.483 101 E N 5.795 126.052 120.200 0.096 0.000 2.700 101 E HA 0.099 4.528 4.350 0.132 0.000 0.253 101 E C -0.613 176.069 176.600 0.136 0.000 1.175 101 E CA -1.321 55.155 56.400 0.127 0.000 1.010 101 E CB 1.218 30.997 29.700 0.131 0.000 1.284 101 E HN -0.534 7.884 8.360 0.097 0.000 0.557 102 K N -2.358 118.156 120.400 0.191 0.000 5.420 102 K HA -0.238 4.207 4.320 0.208 0.000 0.407 102 K C -2.203 174.489 176.600 0.152 0.000 1.074 102 K CA -0.406 55.986 56.287 0.175 0.000 1.247 102 K CB -1.879 30.695 32.500 0.123 0.000 1.725 102 K HN 0.400 8.795 8.250 0.241 0.000 0.408 103 P HA 0.024 4.484 4.420 0.068 0.000 0.286 103 P C -0.026 177.402 177.300 0.214 0.000 1.293 103 P CA -0.507 62.678 63.100 0.141 0.000 0.770 103 P CB 0.546 32.350 31.700 0.173 0.000 1.206 104 F N -5.176 114.755 119.950 -0.031 0.000 3.093 104 F HA -0.371 4.121 4.527 -0.059 0.000 0.287 104 F C -1.726 174.058 175.800 -0.026 0.000 0.882 104 F CA 1.244 59.219 58.000 -0.041 0.000 1.063 104 F CB -1.264 37.713 39.000 -0.038 0.000 1.097 104 F HN 0.068 8.285 8.300 -0.139 0.000 0.604 105 S N -1.132 114.617 115.700 0.081 0.000 2.689 105 S HA 0.110 4.623 4.470 0.072 0.000 0.151 105 S C -0.061 174.568 174.600 0.048 0.000 1.155 105 S CA -0.234 58.010 58.200 0.073 0.000 1.144 105 S CB 1.349 64.604 63.200 0.092 0.000 1.526 105 S HN -0.607 7.693 8.310 0.022 0.023 0.419 106 V N 4.993 124.909 119.914 0.004 0.000 2.719 106 V HA -0.142 3.987 4.120 0.015 0.000 0.252 106 V C 0.502 176.665 176.094 0.116 0.000 1.065 106 V CA 1.391 63.695 62.300 0.007 0.000 1.086 106 V CB 0.277 32.032 31.823 -0.113 0.000 0.700 106 V HN 0.203 8.381 8.190 -0.020 0.000 0.467 107 E N -1.141 119.108 120.200 0.083 0.000 2.147 107 E HA -0.451 3.960 4.350 0.100 0.000 0.199 107 E C 2.178 178.846 176.600 0.114 0.000 1.005 107 E CA 3.619 60.076 56.400 0.094 0.000 0.810 107 E CB -0.262 29.479 29.700 0.067 0.000 0.736 107 E HN 0.364 8.733 8.360 0.053 0.022 0.460 108 R N -2.244 118.325 120.500 0.114 0.000 2.075 108 R HA -0.249 4.136 4.340 0.075 0.000 0.232 108 R C 2.036 178.410 176.300 0.122 0.000 1.126 108 R CA 2.391 58.551 56.100 0.101 0.000 0.963 108 R CB -0.432 29.922 30.300 0.090 0.000 0.858 108 R HN -0.639 7.678 8.270 0.106 0.016 0.435 109 F N -0.029 119.925 119.950 0.007 0.000 2.250 109 F HA -0.240 4.292 4.527 0.010 0.000 0.301 109 F C 1.049 176.852 175.800 0.005 0.000 1.077 109 F CA 2.197 60.196 58.000 -0.001 0.000 1.348 109 F CB -0.413 38.570 39.000 -0.028 0.000 1.040 109 F HN -0.826 7.544 8.300 0.284 0.100 0.509 110 L N -1.403 119.907 121.223 0.145 0.000 2.012 110 L HA -0.468 3.898 4.340 0.043 0.000 0.210 110 L C 1.402 178.256 176.870 -0.027 0.000 1.073 110 L CA 3.325 58.197 54.840 0.054 0.000 0.748 110 L CB -0.370 41.762 42.059 0.121 0.000 0.891 110 L HN -0.454 7.764 8.230 0.238 0.154 0.431 111 L N -3.061 118.173 121.223 0.019 0.000 1.990 111 L HA -0.471 3.959 4.340 0.151 0.000 0.213 111 L C 2.281 179.200 176.870 0.082 0.000 1.072 111 L CA 3.527 58.411 54.840 0.074 0.000 0.755 111 L CB -0.777 41.296 42.059 0.024 0.000 0.889 111 L HN -0.610 7.642 8.230 0.037 0.000 0.432 112 T N 1.601 116.096 114.554 -0.099 0.000 2.607 112 T HA -0.515 3.777 4.350 -0.096 0.000 0.267 112 T C 1.895 176.516 174.700 -0.132 0.000 1.049 112 T CA 4.392 66.411 62.100 -0.135 0.000 1.162 112 T CB -0.144 68.603 68.868 -0.201 0.000 0.863 112 T HN -0.893 7.270 8.240 -0.128 0.000 0.424 113 I N 1.116 121.480 120.570 -0.343 0.000 2.132 113 I HA -0.615 3.375 4.170 -0.299 0.000 0.238 113 I C 1.629 177.830 176.117 0.141 0.000 1.012 113 I CA 3.493 64.653 61.300 -0.233 0.000 1.288 113 I CB -1.202 36.581 38.000 -0.362 0.000 0.997 113 I HN -0.470 7.384 8.210 -0.594 0.000 0.402 114 K N -0.714 119.797 120.400 0.184 0.000 2.015 114 K HA -0.400 4.143 4.320 0.372 0.000 0.216 114 K C 2.951 179.659 176.600 0.180 0.000 1.052 114 K CA 2.873 59.309 56.287 0.249 0.000 0.937 114 K CB -0.465 32.114 32.500 0.132 0.000 0.719 114 K HN -0.774 7.534 8.250 0.098 0.000 0.446 115 H N -1.814 117.284 119.070 0.048 0.000 2.460 115 H HA -0.290 4.283 4.556 0.029 0.000 0.297 115 H C 2.440 177.727 175.328 -0.069 0.000 1.103 115 H CA 3.494 59.539 56.048 -0.004 0.000 1.292 115 H CB -0.403 29.339 29.762 -0.033 0.000 1.376 115 H HN -0.569 7.922 8.280 0.352 0.000 0.531 116 A N -1.212 121.606 122.820 -0.003 0.000 1.929 116 A HA -0.191 3.953 4.320 -0.293 0.000 0.216 116 A C 0.996 178.529 177.584 -0.085 0.000 1.176 116 A CA 2.422 54.353 52.037 -0.175 0.000 0.628 116 A CB -0.742 18.081 19.000 -0.296 0.000 0.816 116 A HN 0.428 8.341 8.150 0.045 0.263 0.444 117 F N -2.843 117.110 119.950 0.004 0.000 2.206 117 F HA -0.361 4.209 4.527 0.072 0.000 0.298 117 F C 1.386 177.217 175.800 0.051 0.000 1.090 117 F CA 3.896 61.929 58.000 0.056 0.000 1.323 117 F CB 0.354 39.410 39.000 0.094 0.000 1.028 117 F HN -0.490 7.916 8.300 0.363 0.112 0.492 118 E N -3.649 116.667 120.200 0.193 0.000 2.122 118 E HA -0.235 4.180 4.350 0.109 0.000 0.190 118 E C 2.990 179.625 176.600 0.059 0.000 0.977 118 E CA 2.443 58.900 56.400 0.095 0.000 0.820 118 E CB -0.199 29.515 29.700 0.024 0.000 0.770 118 E HN -0.524 7.950 8.360 0.190 0.000 0.462 119 E N -1.550 118.675 120.200 0.042 0.000 2.478 119 E HA -0.158 4.188 4.350 -0.006 0.000 0.198 119 E C 0.073 176.660 176.600 -0.021 0.000 1.046 119 E CA 1.780 58.179 56.400 -0.001 0.000 0.870 119 E CB 0.289 29.968 29.700 -0.035 0.000 0.818 119 E HN -0.039 8.238 8.360 0.045 0.110 0.527 120 Y N -2.556 117.722 120.300 -0.037 0.000 2.810 120 Y HA 0.136 4.678 4.550 -0.013 0.000 0.255 120 Y C -1.116 174.787 175.900 0.004 0.000 0.979 120 Y CA -1.867 56.212 58.100 -0.033 0.000 1.106 120 Y CB 0.395 38.800 38.460 -0.091 0.000 1.209 120 Y HN -0.728 7.449 8.280 0.130 0.182 0.646 121 S N 0.000 115.800 115.700 0.167 0.000 2.498 121 S HA 0.000 4.586 4.470 0.194 0.000 0.327 121 S CA 0.000 58.295 58.200 0.159 0.000 1.107 121 S CB 0.000 63.270 63.200 0.117 0.000 0.593 121 S HN 0.000 8.370 8.310 0.101 0.000 0.517